(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

C13H20N4O — CID 11522044

IUPAC(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCCC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C13H20N4O/c1-4-13(2,3)16-9-12(18)17-10(7-14)5-6-11(17)8-15/h10-11,16H,4-6,9H2,1-3H3/t10-,11+
InChIKeyZRWDNYUDHYWVBZ-PHIMTYICSA-N
MW248.33 g/mol
LogP1.17
Rot. Bonds4

About (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile

(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11522044) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11522044
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCCC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIInChI=1S/C13H20N4O/c1-4-13(2,3)16-9-12(18)17-10(7-14)5-6-11(17)8-15/h10-11,16H,4-6,9H2,1-3H3/t10-,11+
InChIKeyZRWDNYUDHYWVBZ-PHIMTYICSA-N
XLogP1.17
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11522044) is (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is CCC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N.
What is the InChIKey of (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is ZRWDNYUDHYWVBZ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-13(2,3)16-9-12(18)17-10(7-14)5-6-11(17)8-15/h10-11,16H,4-6,9H2,1-3H3/t10-,11+.
What are the key properties of (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile?
(2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(2-methylbutan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11522044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).